GENERAL INFO

Title: Flucythrinate_CONF187_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459888
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C26H23F2NO4
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C27 1.355431
F2 C27 1.341919
O3 C13 1.343132
O3 C16 1.425604
O4 C13 1.201070
O5 C19 1.369632
O5 C27 1.355766
O6 C23 1.360743
O6 C28 1.369054
N7 C24 1.148157
C8 H34 1.094858
C8 C9 1.533224
C8 C10 1.518131
C8 C13 1.509225
C9 H35 1.094420
C9 C12 1.524146
C9 C11 1.525726
C10 C14 1.390392
C10 C15 1.390857
C11 H36 1.090634
C11 H38 1.092798
C11 H37 1.091088
C12 H41 1.092986
C12 H40 1.091080
C12 H39 1.090546
C14 H42 1.083216
C14 C17 1.388223
C15 H43 1.083063
C15 C18 1.383509
C16 C20 1.510407
C16 C24 1.463317
C16 H44 1.094141
C17 C19 1.388120
C17 H45 1.081693
C18 C19 1.388092
C18 H46 1.082612
C20 C22 1.386224
C20 C21 1.391883
C21 H47 1.083705
C21 C23 1.386686
C22 C25 1.388730
C22 H48 1.082272
C23 C26 1.391633
C25 H49 1.082000
C25 C26 1.383626
C26 H50 1.082745
C27 H51 1.092688
C28 C29 1.390125
C28 C30 1.388368
C29 H52 1.082732
C29 C31 1.387884
C30 C32 1.387020
C30 H53 1.082059
C31 H54 1.082438
C31 C33 1.388209
C32 C33 1.387743
C32 H55 1.082455
C33 H56 1.082040

Solvation input

CPCM Dielectric -0.03636836Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.11915776 Eh
Nuclear Repulsion 3522.26167239 Eh
Electronic Energy -5082.38083014 Eh
One Electron Energy -9136.38041935 Eh
Two Electron Energy 4053.99958921 Eh
Potential Energy -3113.76601042 Eh
Kinetic Energy 1553.64685266 Eh
Virial Ratio 2.00416588
Dispersion correction -0.037263642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.51823 -23.89462 0.62361
y -13.24277 11.60364 -1.63914
z 11.01743 -11.72824 -0.71080
μ [Debye] 4.80991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11915776 Eh
Final Single Point Energy -1560.1564214
CPCM Dielectric -0.03636836 Eh
Nuclear Repulsion 3522.26167239 Eh
Dispersion correction -0.037263642 Eh

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